1-[2-(oxolan-2-ylmethoxy)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 533838
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)COCC1OCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)COCC1CCCO1
• InChI: InChI=1S/C19H25N3O4/c23-17(13-25-12-14-4-3-11-26-14)22-9-7-19(8-10-22)18(24)20-15-5-1-2-6-16(15)21-19/h1-2,5-6,14,21H,3-4,7-13H2,(H,20,24)
• InChIKey: YDHNNDPVXJNGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(oxolan-2-ylmethoxy)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[2-(oxolan-2-ylmethoxy)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(tetrahydro-2-furanylmethoxy)acetyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11135238
• LogD (pH = 7.4): 0.111377
• Log P: 0.11137843
• Molar Refractivity: 99.0259 cm^3
• Polarizability: 37.05583 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.44
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4